2-aminooxyethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium

Identification

Name
2-aminooxyethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium
Accession Number
DB02523  (EXPT00380)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM
  • [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL)SULFONIUM
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 357.409
Monoisotopic: 357.13449888
Chemical Formula
C13H21N6O4S
InChI Key
RMAOLICYOBWFLA-OCVRIJAPSA-N
InChI
InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9+,10+,13+,24?/m0/s1
IUPAC Name
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[2-(aminooxy)ethyl](methyl)sulfaniumyl}methyl)oxolane-3,4-diol
SMILES
[H][C@@]1(C[S+](C)CCON)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
49866595
PubChem Substance
46509003
ChemSpider
25058297
HET
AAD
PDB Entries
1m4n

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.96 mg/mLALOGPS
logP0.43ALOGPS
logP-2.7ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)12.44ChemAxon
pKa (Strongest Basic)4.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area154.56 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity88.11 m3·mol-1ChemAxon
Polarizability36.26 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9024
Blood Brain Barrier-0.5438
Caco-2 permeable-0.6654
P-glycoprotein substrateSubstrate0.7335
P-glycoprotein inhibitor INon-inhibitor0.8982
P-glycoprotein inhibitor IINon-inhibitor0.9896
Renal organic cation transporterNon-inhibitor0.916
CYP450 2C9 substrateNon-substrate0.8685
CYP450 2D6 substrateNon-substrate0.7933
CYP450 3A4 substrateSubstrate0.6145
CYP450 1A2 substrateNon-inhibitor0.7628
CYP450 2C9 inhibitorNon-inhibitor0.7989
CYP450 2D6 inhibitorNon-inhibitor0.8829
CYP450 2C19 inhibitorNon-inhibitor0.7916
CYP450 3A4 inhibitorNon-inhibitor0.8116
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9326
Ames testAMES toxic0.533
CarcinogenicityNon-carcinogens0.896
BiodegradationNot ready biodegradable0.9818
Rat acute toxicity2.4253 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9176
hERG inhibition (predictor II)Non-inhibitor0.572
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:18